(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C24H33NO4 — CID 93164724

About (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93164724) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 93164724
• Molecular Formula: C24H33NO4
• Molecular Weight: 399.53 g/mol
• Exact Mass: 399.24
• IUPAC Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: Cc1ccc(C)c(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COC(C)(C)C)c1
• InChI: InChI=1S/C24H33NO4/c1-17-6-7-18(2)20(10-17)13-25(14-21(26)15-29-24(3,4)5)12-19-8-9-22-23(11-19)28-16-27-22/h6-11,21,26H,12-16H2,1-5H3/t21-/m0/s1
• InChIKey: MYZPFBGCUMVELB-NRFANRHFSA-N
• XLogP: 4.21
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93164724) is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is Cc1ccc(C)c(CN(Cc2ccc3c(c2)OCO3)C[C@H](O)COC(C)(C)C)c1.

What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The InChIKey is MYZPFBGCUMVELB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33NO4/c1-17-6-7-18(2)20(10-17)13-25(14-21(26)15-29-24(3,4)5)12-19-8-9-22-23(11-19)28-16-27-22/h6-11,21,26H,12-16H2,1-5H3/t21-/m0/s1.

What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 399.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93164724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).